1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine

C14H23BrN4O2S — CID 111293421

IUPAC1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H23BrN4O2S/c1-4-16-14(17-9-10-18-22(3,20)21)19(2)11-12-5-7-13(15)8-6-12/h5-8,18H,4,9-11H2,1-3H3,(H,16,17)
InChIKeyRTSYDHOHXMWGHI-UHFFFAOYSA-N
MW391.34 g/mol
LogP1.40
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine

1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine (PubChem CID 111293421) has the molecular formula C14H23BrN4O2S and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
PubChem CID111293421
Molecular FormulaC14H23BrN4O2S
Molecular Weight391.34 g/mol
Exact Mass390.07
IUPAC Name1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H23BrN4O2S/c1-4-16-14(17-9-10-18-22(3,20)21)19(2)11-12-5-7-13(15)8-6-12/h5-8,18H,4,9-11H2,1-3H3,(H,16,17)
InChIKeyRTSYDHOHXMWGHI-UHFFFAOYSA-N
XLogP1.40
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299532
3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
CID 111283152
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
CID 111292777
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111293203
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111363191
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine
CID 111293493
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286905

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine (CID 111293421) is 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine is CCN/C(=N\CCNS(C)(=O)=O)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine?
The InChIKey is RTSYDHOHXMWGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O2S/c1-4-16-14(17-9-10-18-22(3,20)21)19(2)11-12-5-7-13(15)8-6-12/h5-8,18H,4,9-11H2,1-3H3,(H,16,17).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine?
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine has a molecular weight of 391.34 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine is sourced from PubChem (CID 111293421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).